有机-无机杂化钙钛矿(C4H9NH3)2PbBr4的第一原理计算研究

doi:10.3969/j.issn.1000-5641.2019.02.013

华东师范大学学报(自然科学版) ›› 2019, Vol. 2019 ›› Issue (2): 122-127.doi: 10.3969/j.issn.1000-5641.2019.02.013

有机-无机杂化钙钛矿(C₄H₉NH₃)₂PbBr₄的第一原理计算研究

谢伟佳, 王倩倩, 谢文辉

华东师范大学物理与材料科学学院, 上海 200241

收稿日期:2018-03-29 出版日期:2019-03-25 发布日期:2019-03-27
通讯作者: 谢文辉,男,副教授,硕士生导师,研究方向为凝聚态物理和材料物理.E-mail:whxie@phy.ecnu.edu.cn E-mail:whxie@phy.ecnu.edu.cn
作者简介:谢伟佳,男,硕士研究生,研究方向为新能源材料和器件.E-mail:1149585042@qq.com.

A first principle investigation of organic-inorganic hybrid peroviskite (C₄H₉NH₃)₂PbBr₄

XIE Wei-jia, WANG Qian-qian, XIE Wen-hui

School of Physics and Materials Science, East China Normal University, Shanghai 200241, China

Received:2018-03-29 Online:2019-03-25 Published:2019-03-27

摘要/Abstract

摘要： 采用基于密度泛函理论的第一原理计算方法研究了二维（C₄H₉NH₃）₂PbBr₄单层结构的晶体结构和电子结构特性；通过进一步分析其化学成键和轨道特性，研究了光吸收性质.此外，还研究了外加垂直电场对其电子结构的影响，结果表明这种材料存在明显的电场驱动能隙调制效应，半导体能隙在外电场大于0.45 V/Å时关闭.

关键词: (C₄H₉NH₃)₂PbBr₄, 二维材料, 电子结构计算

Abstract: The structural and electronic properties of the two-dimensional (C₄H₉NH₃)₂PbBr₄ monolayer were investigated by employing first principle electronic structure calculations based on the density functional theory. The optical absorption properties were studied by further analyzing chemical bonding and orbital characteristics. In addition, the influence of a vertical electric field on the electronic structure was also investigated. The results demonstrate that there is a significant external electric field-driven energy gap modulation effect, and that the semiconductor energy gap should be closed when the external electric field is larger than 0.45 V/Å.

Key words: (C₄H₉NH₃)₂PbBr₄, 2D materials, electronic structure calculations

中图分类号:

O482.7

谢伟佳, 王倩倩, 谢文辉. 有机-无机杂化钙钛矿(C₄H₉NH₃)₂PbBr₄的第一原理计算研究[J]. 华东师范大学学报(自然科学版), 2019, 2019(2): 122-127.

XIE Wei-jia, WANG Qian-qian, XIE Wen-hui. A first principle investigation of organic-inorganic hybrid peroviskite (C₄H₉NH₃)₂PbBr₄[J]. Journal of East China Normal University(Natural Sc, 2019, 2019(2): 122-127.

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有机-无机杂化钙钛矿(C₄H₉NH₃)₂PbBr₄的第一原理计算研究

A first principle investigation of organic-inorganic hybrid peroviskite (C₄H₉NH₃)₂PbBr₄

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